20054915 -OEChem-09092016133D 73 76 0 1 0 0 0 0 0999 V2000 6.2990 1.7550 -0.0015 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3010 -1.5132 1.8241 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7141 2.4384 0.8775 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4376 0.6382 -0.1265 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1897 -2.7288 -1.7741 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0348 -1.1071 -1.5114 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1409 0.9415 0.3234 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4546 1.5946 -0.1495 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7062 0.9772 0.4890 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7684 -0.5427 0.1011 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8627 1.8036 -0.4807 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1923 3.0896 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1786 -0.5406 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3024 3.2475 -0.3577 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4313 -1.2814 0.4284 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0904 -1.2377 0.6195 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9695 1.7195 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1173 1.0834 1.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2475 1.0603 0.5236 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2752 -0.3948 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2785 1.6954 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 4.0347 -1.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1826 -1.3445 2.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1697 -2.6624 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2625 -0.8808 -0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1287 0.6276 -0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1497 -3.1490 -0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2754 -2.2899 -1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3095 -0.2903 -0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6496 -0.1707 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6557 -1.2302 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0091 -1.0882 0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9813 -2.1810 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3119 -2.0731 0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5496 1.4273 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6493 1.0757 1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8308 -0.5629 -1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8466 1.5088 -1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8496 3.6915 -0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 3.4045 1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1641 -0.6172 -1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7173 -1.0524 0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7926 3.8152 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 -2.2666 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9530 2.7582 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9965 1.7776 -1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7164 0.7309 2.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9998 0.5062 2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2935 2.1207 2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3283 1.1556 1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0922 5.0491 -1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5530 4.1141 -1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0252 3.5560 -2.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9228 -0.4086 2.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5288 -2.1250 2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2006 -1.6075 2.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 -3.3518 0.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4832 -2.0195 1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0835 -0.2592 -0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1675 0.8367 -1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6745 -0.3492 -0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1484 -4.1815 -1.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4827 -0.2638 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0484 0.8279 -0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7992 -1.1607 -1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2424 -2.2277 -0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4356 -0.1018 0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8631 -1.1452 1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5467 -3.1685 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1533 -2.1088 -1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1773 -2.1764 1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7891 -1.1078 0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9920 -2.8627 0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 15 1 0 0 0 0 2 58 1 0 0 0 0 3 21 2 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 28 2 0 0 0 0 6 29 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 36 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 22 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 27 2 0 0 0 0 24 57 1 0 0 0 0 25 28 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 27 62 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 32 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 33 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 34 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 M END > DB15821 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WHZRCUIISKRTJL-YTZKRAOUSA-N/SDF?record_type=3d > [H][C@@]12C[C@@H](C)[C@H](C(=O)COC(=O)CCCCC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C > InChI=1S/C28H39FO5/c1-5-6-7-8-24(33)34-15-23(32)25-16(2)11-19-18-13-21(29)20-12-17(30)9-10-27(20,3)26(18)22(31)14-28(19,25)4/h9-10,12,16,18-19,21-22,25-26,31H,5-8,11,13-15H2,1-4H3/t16-,18+,19+,21+,22+,25-,26-,27+,28+/m1/s1 > WHZRCUIISKRTJL-YTZKRAOUSA-N > C28H39FO5 > 474.613 > 474.278152519 > 4 > 73 > 5.1323940052169604e-08 > 52.92854611375373 > 1 > 1 > 0 > 0 > 2-[(1S,2R,3aS,3bS,5S,9aR,9bS,10S,11aS)-5-fluoro-10-hydroxy-2,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl hexanoate > 3.67 > 4.443082103000001 > -5.45 > 1 > 0 > 4 > 0 > 17.159309212154575 > 15.148027374738005 > -0.23280727124591702 > 80.67 > 129.04669999999996 > 8 > 1 > 1.70e-03 g/l > unii-71TH42O2CQ > 0 $$$$